Materials Data on Re2Cl5O4 by Materials Project

doi:10.17188/1277563

Title: Materials Data on Re2Cl5O4 by Materials Project

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Abstract

Re2O4Cl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Re2O4Cl5 clusters. there are two inequivalent Re+6.50+ sites. In the first Re+6.50+ site, Re+6.50+ is bonded in a tetrahedral geometry to three O2- and one Cl1- atom. There is two shorter (1.72 Å) and one longer (1.75 Å) Re–O bond length. The Re–Cl bond length is 2.22 Å. In the second Re+6.50+ site, Re+6.50+ is bonded in a 1-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (1.69 Å) and one longer (2.57 Å) Re–O bond lengths. There are two shorter (2.29 Å) and two longer (2.30 Å) Re–Cl bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Re+6.50+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-607464

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Re2Cl5O4; Cl-O-Re

OSTI Identifier:: 1277563

DOI:: https://doi.org/10.17188/1277563

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                    The Materials Project. Materials Data on Re2Cl5O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277563.

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                    The Materials Project. Materials Data on Re2Cl5O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277563

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                    The Materials Project. 2020.  
"Materials Data on Re2Cl5O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277563.  https://www.osti.gov/servlets/purl/1277563. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1277563,

  title        = {Materials Data on Re2Cl5O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Re2O4Cl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Re2O4Cl5 clusters. there are two inequivalent Re+6.50+ sites. In the first Re+6.50+ site, Re+6.50+ is bonded in a tetrahedral geometry to three O2- and one Cl1- atom. There is two shorter (1.72 Å) and one longer (1.75 Å) Re–O bond length. The Re–Cl bond length is 2.22 Å. In the second Re+6.50+ site, Re+6.50+ is bonded in a 1-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (1.69 Å) and one longer (2.57 Å) Re–O bond lengths. There are two shorter (2.29 Å) and two longer (2.30 Å) Re–Cl bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Re+6.50+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom.},

  doi          = {10.17188/1277563},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1277563

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